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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:36:18 UTC
Update Date2019-07-23 06:14:27 UTC
HMDB IDHMDB0033830
Secondary Accession Numbers
  • HMDB33830
Metabolite Identification
Common NameCassiastearoptene
DescriptionCassiastearoptene is found in ceylan cinnamon. Cassiastearoptene is a flavouring ingredient. It is isolated from oils of Cinnamomum cassia (Chinese cinnamon).
Structure
Data?1563862467
Synonyms
ValueSource
2-Methoxy cinnamaldehydeChEMBL
2-MethoxycinnamaldehydeChEMBL
ortho-MethoxycinnamaldehydeChEMBL
(2E)-3-(2-Methoxyphenyl)-2-propenalHMDB
(2E)-3-(2-Methoxyphenyl)acrylaldehydeHMDB
2'-MethoxycinnamaldehydeHMDB
2-Methoxycinnamic aldehydeHMDB
3-(2-Methoxyphenyl)-(2E)-2-propenalHMDB
3-(2-Methoxyphenyl)-2-propenalHMDB
3-O-Methoxyphenyl-2-propenalHMDB
beta -(O-Methoxyphenyl)acroleinHMDB
beta-(O-Methoxyphenyl)acroleinHMDB
beta-O-Methoxyphenyl acroleinHMDB
FEMA 3181HMDB
O-Methoxy cinnamaldehydeHMDB
O-Methoxy-cinnamaldehydeHMDB
O-MethoxycinnamaldehydeHMDB
O-Methoxycinnamic aldehydeHMDB
O-Methoxycinnamicaldehyde crystalsHMDB
ortho Methoxy cinnamic aldehydeHMDB
Chemical FormulaC10H10O2
Average Molecular Weight162.1852
Monoisotopic Molecular Weight162.068079564
IUPAC Name(2E)-3-(2-methoxyphenyl)prop-2-enal
Traditional Name2-methoxycinnamaldehyde
CAS Registry Number1504-74-1
SMILES
COC1=CC=CC=C1\C=C\C=O
InChI Identifier
InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
InChI KeyKKVZAVRSVHUSPL-GQCTYLIASA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamaldehydes
Sub ClassNot Available
Direct ParentCinnamaldehydes
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Phenylpropene
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point45 - 46 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.31 g/LALOGPS
logP2.05ALOGPS
logP1.82ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.6 m³·mol⁻¹ChemAxon
Polarizability17.3 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01qa-1900000000-8508eb6248a8f57ca01cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-fc5a3f4a1d664a5a131fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-8b301d0d5e802f2c13a3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgi-9700000000-3f05ecf47d74a4b99952JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-39bb9ef0bbee6b971091JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-5cb79e9a7a2a7bbf1470JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kg-8900000000-37625feea23b55a3eee8JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011997
KNApSAcK IDNot Available
Chemspider ID556589
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound641298
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .